MassBank Record: IA000026



 Maresin 1; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000026
RECORD_TITLE: Maresin 1; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1-
DATE: 2018.11.21
AUTHORS: , Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID QExHF03_NM_0001319.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: Maresin 1 CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C22H32O4 CH$EXACT_MASS: 360.23006 CH$SMILES: C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)(O)=O CH$IUPAC: InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1 CH$LINK: CHEBI CHEBI:138249 CH$LINK: INCHIKEY HLHYXXBCQOUTGK-FHCQLJOMSA-N CH$LINK: PUBCHEM CID:60201795
AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523] AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 359.2228 MS$FOCUSED_ION: PRECURSOR_M/Z 359.2228 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-072c-5940000000-1ba1bdf6519da86f64e8 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01348056793213 59.013 59.0134 1.3652480984270408 93.0345890045166 93.035 93.0345 0.956682914481838 113.06083946228027 113.061 113.0608 0.34903591937283507 123.08156127929688 123.082 123.0815 0.4978757723097543 177.12845916748046 177.128 177.1283 0.8985999440681596 228.15180053710938 228.152 228.1518 0.0023541754498771204 250.1209289550781 250.121 250.121 -0.28404221110711336 297.22227478027344 297.222 297.2223 -0.08485139432967108 341.2118835449219 341.212 341.2121 -0.6343710499886358 359.2228149414062 precursor 359.222783184909 0.08840334944532366 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01348056793213 1370985.3399999999 608 93.0345890045166 1994679.1900000002 884 113.06083946228027 2252343.7199999997 999 123.08156127929688 1734016.0899999999 769 177.12845916748046 1378657.4249999998 611 228.15180053710938 1178165.5550000002 522 250.1209289550781 887406.4114999998 393 297.22227478027344 348229.25549999997 154 341.2118835449219 127848.88575000002 56 359.2228149414062 268575.419 119 //

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